GENERAL INFO

Title: 000021203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.39252981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 -0.3872 -0.1693 2.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0971 -128.4632 -137.8958 8.4421 -12.0891 -2.0495

JOB |

Energies

Energy Value Units
SCF Done: -1073.39250781 Eh
Zero-point correction 0.334777 Eh
Thermal correction to Energy 0.356655 Eh
Thermal correction to Enthalpy 0.357600 Eh
Thermal correction to Gibbs Free Energy 0.282445 Eh
Sum of electronic and zero-point Energies -1073.057731 Eh
Sum of electronic and thermal Energies -1073.035852 Eh
Sum of electronic and thermal Enthalpies -1073.034908 Eh
Sum of electronic and thermal Free Energies -1073.110063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0279 1.0725 0.0657 2.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8375 -133.0682 -140.3879 5.8163 10.1565 -2.3741

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